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ASINEX-ZINC00915644

 MMsINC code: MMs00218246
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(C/C(/O)=C/C(=O)Nc1ccccc1)c1nc2c(cc1C)cc(OCC)cc2
InChI:   InChI=1/C22H22N2O3S/c1-3-27-19-9-10-20-16(12-19)11-15(2)22(24-20)28-14-18(25)13-21(26)23-17-7-5-4-6-8-17/h4-13,25H,3,14H2,1-2H3,(H,23,26)/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.02047  SlogP: 5.11462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279356  Sterimol/B1: 2.53255  Sterimol/B2: 3.85994  Sterimol/B3: 3.99619
  Sterimol/B4: 8.66083  Sterimol/L: 23.0504 
 
 Surface and Volume Properties
  Accessible surface: 700.792  Positive charged surface: 419.333  Negative charged surface: 275.895  Volume: 376.75
  Hydrophobic surface: 553.512  Hydrophilic surface: 147.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00218247
ASINEX-ZINC00915644


MMs00218248
ASINEX-ZINC00915644


MMs00218249
ASINEX-ZINC00915644


MMs00218250
ASINEX-ZINC00915644